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Viewing changes to src/nwdft/scf_dft_cg/dft_roks_step_energy.F

  • Committer: Package Import Robot
  • Author(s): Michael Banck, Daniel Leidert, Andreas Tille, Michael Banck
  • Date: 2013-07-04 12:14:55 UTC
  • mfrom: (1.1.2)
  • Revision ID: package-import@ubuntu.com-20130704121455-5tvsx2qabor3nrui
Tags: 6.3-1
http://bugs.debian.org/696361
* New upstream release.
* Fixes anisotropic properties (Closes: #696361).
* New features include:
  + Multi-reference coupled cluster (MRCC) approaches
  + Hybrid DFT calculations with short-range HF 
  + New density-functionals including Minnesota (M08, M11) and HSE hybrid
    functionals
  + X-ray absorption spectroscopy (XAS) with TDDFT
  + Analytical gradients for the COSMO solvation model
  + Transition densities from TDDFT 
  + DFT+U and Electron-Transfer (ET) methods for plane wave calculations
  + Exploitation of space group symmetry in plane wave geometry optimizations
  + Local density of states (LDOS) collective variable added to Metadynamics
  + Various new XC functionals added for plane wave calculations, including
    hybrid and range-corrected ones
  + Electric field gradients with relativistic corrections 
  + Nudged Elastic Band optimization method
  + Updated basis sets and ECPs 

[ Daniel Leidert ]
* debian/watch: Fixed.

[ Andreas Tille ]
* debian/upstream: References

[ Michael Banck ]
* debian/upstream (Name): New field.
* debian/patches/02_makefile_flags.patch: Refreshed.
* debian/patches/06_statfs_kfreebsd.patch: Likewise.
* debian/patches/07_ga_target_force_linux.patch: Likewise.
* debian/patches/05_avoid_inline_assembler.patch: Removed, no longer needed.
* debian/patches/09_backported_6.1.1_fixes.patch: Likewise.
* debian/control (Build-Depends): Added gfortran-4.7 and gcc-4.7.
* debian/patches/10_force_gcc-4.7.patch: New patch, explicitly sets
  gfortran-4.7 and gcc-4.7, fixes test suite hang with gcc-4.8 (Closes:
  #701328, #713262).
* debian/testsuite: Added tests for COSMO analytical gradients and MRCC.
* debian/rules (MRCC_METHODS): New variable, required to enable MRCC methods.

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src/nwdft/scf_dft_cg/dft_roks_step_energy.F
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      subroutine dft_roks_step_energy(rtdb, step, g_search,
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     $     eone, etwo, exc, enrep, energy, g_grad, nexc)
 
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     $     eone, etwo, exc, enrep, energy, edisp, g_grad, nexc)
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*
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* $Id: dft_roks_step_energy.F 21176 2011-10-10 06:35:49Z d3y133 $
 
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* $Id: dft_roks_step_energy.F 23981 2013-04-07 09:22:57Z d3y133 $
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*
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      implicit none
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#include "errquit.fh"
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      integer rtdb
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      double precision step
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      integer g_search
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      double precision eone, etwo, enrep, energy, exc(2)
 
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      double precision eone, etwo, enrep, energy, exc(2), edisp
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      integer g_grad
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      integer nexc
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c
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c     Compute energy and gradient
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c     
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      call dft_roks_energy(g_tmp, eone, etwo, exc, enrep, energy,
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     $                     g_grad, rtdb, nexc)
 
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     $                     edisp, g_grad, rtdb, nexc)
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c     
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c     Tidy up
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c